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Compound Detail

CHEMBL3769728

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C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)c3nnsc3C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769728
Phase Preclinical
Structure Type MOL
InChI Key OEWQVGWBBFWSCJ-NRNRTASOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
3.88
ALogP
4
HBA
1
HBD
46.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2OS
MW 330.50
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.38

Activity Summary

IC50 2 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 5.87 5.87 1360.0 1
MCF7
CHEMBL387
 IC50 4.62 4.62 24100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 1360.0 nM 5.87 Antiproliferative activity against human T47D cells assessed as reduction in cel... 26866967
MCF7 IC50 = 24100.0 nM 4.62 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 26866967

Literature References

PubMed DOI Target Context # Activities
26866967 10.1016/j.ejmech.2016.01.058 NON-PROTEIN TARGET 3
26866967 10.1016/j.ejmech.2016.01.058 LNCaP 1
26866967 10.1016/j.ejmech.2016.01.058 MCF7 1
26866967 10.1016/j.ejmech.2016.01.058 MDA-MB-231 1
26866967 10.1016/j.ejmech.2016.01.058 T47D 1
26866967 10.1016/j.ejmech.2016.01.058 HT-29 1
26866967 10.1016/j.ejmech.2016.01.058 Jurkat 1

Data from ChEMBL 36 via Core Engine